1-ethyl-5-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 444504
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCCC1)c1cnccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(c1cccnc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H25N5O3/c1-2-25-16-7-11-24(13-15(16)17(22-25)20(27)28)19(26)18(23-9-3-4-10-23)14-6-5-8-21-12-14/h5-6,8,12,18H,2-4,7,9-11,13H2,1H3,(H,27,28)
• InChIKey: RDOFXMQRZMGITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2528584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0027292
• LogD (pH = 7.4): -2.2720988
• Log P: -2.0032876
• 摩尔折射率: 115.8766 cm^3
• 极化性: 39.651756 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.04
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5